GENERAL INFO

Title: 000147058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 4 O 9 P 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2520.48173017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3805 3.1647 4.3729 9.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7714 -136.2921 -164.3898 27.3552 8.1473 28.4276

JOB |

Energies

Energy Value Units
SCF Done: -2520.48158630 Eh
Zero-point correction 0.367314 Eh
Thermal correction to Energy 0.400932 Eh
Thermal correction to Enthalpy 0.401877 Eh
Thermal correction to Gibbs Free Energy 0.296482 Eh
Sum of electronic and zero-point Energies -2520.114272 Eh
Sum of electronic and thermal Energies -2520.080654 Eh
Sum of electronic and thermal Enthalpies -2520.079710 Eh
Sum of electronic and thermal Free Energies -2520.185104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0555 9.3474 2.0741 9.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6288 -151.5192 -177.6832 -15.1154 -18.1096 10.2431

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